CID 135565060

2-6-capreomycin ia

Structural Information

Molecular Formula
C19H32N12O7
SMILES
C1CNC(=N[C@H]1[C@H]2C(=O)NC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N/C(=C\NC(=O)N)/C(=O)N2)CN)CO)N)N
InChI
InChI=1S/C19H32N12O7/c20-3-9-14(34)28-10(5-26-19(23)38)15(35)31-12(8-1-2-24-18(22)30-8)17(37)25-4-7(21)13(33)29-11(6-32)16(36)27-9/h5,7-9,11-12,32H,1-4,6,20-21H2,(H,25,37)(H,27,36)(H,28,34)(H,29,33)(H,31,35)(H3,22,24,30)(H3,23,26,38)/b10-5-/t7-,8+,9-,11-,12-/m0/s1
InChIKey
XFGCTBYTRMLWCB-MRSVHRRQSA-N
Compound name
[(Z)-[(3S,9S,12S,15S)-15-amino-9-(aminomethyl)-3-[(4R)-2-amino-1,4,5,6-tetrahydropyrimidin-4-yl]-12-(hydroxymethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclohexadec-6-ylidene]methyl]urea
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

127
Patents

540.2517 Da
Monoisotopic Mass

-6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.258976 231.6
[M+Na]+ 563.240918 229.7
[M-H]- 539.244424 213.1
[M+NH4]+ 558.285523 225.6
[M+K]+ 579.214858 218.6
[M+H-H2O]+ 523.248960 203.5
[M+HCOO]- 585.249901 227.3
[M+CH3COO]- 599.265551 231.2
[M+Na-2H]- 561.226366 237.3
[M]+ 540.25115142 231.8
[M]- 540.25224858 231.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.